N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C20H20ClN3O4S2 — CID 133159643

IUPACN-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4sncc4c3)C2)cc1Cl
InChIInChI=1S/C20H20ClN3O4S2/c1-28-18-6-5-16(10-17(18)21)30(26,27)24-8-2-3-13(12-24)20(25)23-15-4-7-19-14(9-15)11-22-29-19/h4-7,9-11,13H,2-3,8,12H2,1H3,(H,23,25)
InChIKeyZZPZKNQCYQOODT-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.00
Rot. Bonds5

About N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 133159643) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID133159643
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC NameN-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4sncc4c3)C2)cc1Cl
InChIInChI=1S/C20H20ClN3O4S2/c1-28-18-6-5-16(10-17(18)21)30(26,27)24-8-2-3-13(12-24)20(25)23-15-4-7-19-14(9-15)11-22-29-19/h4-7,9-11,13H,2-3,8,12H2,1H3,(H,23,25)
InChIKeyZZPZKNQCYQOODT-UHFFFAOYSA-N
XLogP4.00
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100800625
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 125048783
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 126397163
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-pyridin-3-ylpiperidine-3-carboxamide
CID 1457049
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 126398428
(3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125049805
(3R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-3-carboxamide
CID 38708605
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 124580113

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 133159643) is N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc4sncc4c3)C2)cc1Cl.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ZZPZKNQCYQOODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-28-18-6-5-16(10-17(18)21)30(26,27)24-8-2-3-13(12-24)20(25)23-15-4-7-19-14(9-15)11-22-29-19/h4-7,9-11,13H,2-3,8,12H2,1H3,(H,23,25).
What are the key properties of N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133159643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).